9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C21H17BrF3N3O4 — CID 169133644

IUPAC9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC12
InChIInChI=1S/C21H17BrF3N3O4/c22-13-3-6-16-15(9-13)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-32-14-4-1-12(2-5-14)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30)
InChIKeyGKLOZINSPXYNFY-UHFFFAOYSA-N
MW512.28 g/mol
LogP3.15
Rot. Bonds3

About 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133644) has the molecular formula C21H17BrF3N3O4 and a molecular weight of 512.28 g/mol. Its IUPAC name is 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133644
Molecular FormulaC21H17BrF3N3O4
Molecular Weight512.28 g/mol
Exact Mass511.04
IUPAC Name9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC12
InChIInChI=1S/C21H17BrF3N3O4/c22-13-3-6-16-15(9-13)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-32-14-4-1-12(2-5-14)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30)
InChIKeyGKLOZINSPXYNFY-UHFFFAOYSA-N
XLogP3.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133763
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827
(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133616
3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133605
3-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 170105526
9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133840
4-[2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]-3,5-dimethylbenzonitrile
CID 169133562
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-iodo-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
CID 169133558
3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 170105816
5-[3,5-bis(trifluoromethyl)phenyl]-13-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-1,6,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione;ethane
CID 169133641
(4aS)-9-bromo-3-[(2S)-2-(methylamino)propanoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7135511

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133644) is 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC12.
What is the InChIKey of 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is GKLOZINSPXYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N3O4/c22-13-3-6-16-15(9-13)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-32-14-4-1-12(2-5-14)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30).
What are the key properties of 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 512.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).